CID 222593

30667-81-3

Structural Information

Molecular Formula
C12H24O2
SMILES
CC(C)(C)CC(CC(C)(C)C)C(=O)O
InChI
InChI=1S/C12H24O2/c1-11(2,3)7-9(10(13)14)8-12(4,5)6/h9H,7-8H2,1-6H3,(H,13,14)
InChIKey
PQKYLIYFBFVIOW-UHFFFAOYSA-N
Compound name
2-(2,2-dimethylpropyl)-4,4-dimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

200.17763 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.184906 149.5
[M+Na]+ 223.166848 154.9
[M-H]- 199.170354 148.4
[M+NH4]+ 218.211453 168.7
[M+K]+ 239.140788 154.4
[M+H-H2O]+ 183.174890 146.0
[M+HCOO]- 245.175831 165.7
[M+CH3COO]- 259.191481 186.8
[M+Na-2H]- 221.152296 152.3
[M]+ 200.17708142 151.1
[M]- 200.17817858 151.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe